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The stereodynamic properties of the F+HO (v, j) -> HF+O reaction on (1)A ' and (3)A ' potential energy surfaces by quasi-classical trajectory calculations: Initial excitation effect (v=1-3, j=0 and v=0, j=1-3)
Zhao Dan1,2; Chu Tian-Shu2,3; Hao Ce1
关键词Stereodynamics Quasi-classical Trajectory Rotational Excitation Vibrational Excitation
刊名CHINESE PHYSICS B
2013-06-01
DOI10.1088/1674-1056/22/6/063401
22期:6
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Multidisciplinary
研究领域[WOS]Physics
关键词[WOS]H PLUS FO ; PRODUCT ROTATIONAL POLARIZATION ; TRANSITION-STATE DYNAMICS ; TIME-DEPENDENT QUANTUM ; PHOTODETACHMENT SPECTRUM ; OH((2)PI)+F(P-2) REACTION ; CONICAL INTERSECTIONS ; CHEMICAL-REACTIONS ; OHF ; F+OH
英文摘要The stereodynamic properties of the F + HO (v, j) reaction are explored by quasi-classical trajectory (QCT) calculations performed on the (1)A' and (3)A' potential energy surfaces (PESs). Based on the polarization-dependent differential cross sections (PDDCSs) and the angular distributions of the product angular momentum with the reactant at different values of initial v or j, the results show that the product scattering and product polarization have strong links with initial vibrational-rotational numbers of v and j. The significant manifestation of the normal DCSs is that the forward scattering gradually becomes predominant with the initial vibrational excitation increasing, and the scattering angle of the HF product taking place on the (3)A' potential energy surface is found to be more sensitive to the initial value of v. The product orientation and alignment are strongly dependent on the initial rovibrational excitation effect. With enhancement in the initial rovibrational excitation effect, there is an overall decrease in the product orientation as well as in the product alignment either perpendicular to the reagent relative velocity vector.. or along the direction of the y axis, for which the initial rotational excitation effect is much more noticeable than the vibrational excitation effect. Moreover, the initial rovibrational excitation effect on the product polarization is more pronounced for the (3)A' potential energy surface than for the (1)A' potential energy surface.
语种英语
WOS记录号WOS:000321552000037
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137838
专题中国科学院大连化学物理研究所
作者单位1.Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China
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Zhao Dan,Chu Tian-Shu,Hao Ce. The stereodynamic properties of the F+HO (v, j) -> HF+O reaction on (1)A ' and (3)A ' potential energy surfaces by quasi-classical trajectory calculations: Initial excitation effect (v=1-3, j=0 and v=0, j=1-3)[J]. CHINESE PHYSICS B,2013,22(6).
APA Zhao Dan,Chu Tian-Shu,&Hao Ce.(2013).The stereodynamic properties of the F+HO (v, j) -> HF+O reaction on (1)A ' and (3)A ' potential energy surfaces by quasi-classical trajectory calculations: Initial excitation effect (v=1-3, j=0 and v=0, j=1-3).CHINESE PHYSICS B,22(6).
MLA Zhao Dan,et al."The stereodynamic properties of the F+HO (v, j) -> HF+O reaction on (1)A ' and (3)A ' potential energy surfaces by quasi-classical trajectory calculations: Initial excitation effect (v=1-3, j=0 and v=0, j=1-3)".CHINESE PHYSICS B 22.6(2013).
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